[molpro-user] calculation procedure for vibrational normal mode in molpro
syzoo at kaist.ac.kr
Fri Jul 21 09:17:41 CEST 2017
Dear molpro user I have some questions about calculation procedure for molpro's vibrations and normal modes. I couldn't find the related papers or documents. The questions are, in molpro,i) Vibrational frequency is, of course, mass-weighted. Is normal mode also mass-weighted, or not?ii) Normal mode coefficients (cartesian internal displacement) from output file correspond to one quantum eigenvector, or scaled? (for example, in Gaussian, normal mode vectors are scaled to make sum of the wquares of the cartesian displacements is 1.) I hope to be advised on these questions.And, in fact, i wanna know the whole calculation procedure for vibrational normal mode.if you have some related documents or any other things, please share it with me. Thank you. So-Yeon Kim
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